propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

C31H33F6N3O3 — CID 134465397

IUPACpropan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C31H33F6N3O3/c1-21(2)43-28(41)17-27-20-39(15-16-40(27)19-23-11-13-38-14-12-23)18-22-3-5-24(6-4-22)25-7-9-26(10-8-25)29(42,30(32,33)34)31(35,36)37/h3-14,21,27,42H,15-20H2,1-2H3
InChIKeyVCJQPVMUGVHNNF-UHFFFAOYSA-N
MW609.61 g/mol
LogP6.09
Rot. Bonds9

About propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 134465397) has the molecular formula C31H33F6N3O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
PubChem CID134465397
Molecular FormulaC31H33F6N3O3
Molecular Weight609.61 g/mol
Exact Mass609.24
IUPAC Namepropan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
InChIInChI=1S/C31H33F6N3O3/c1-21(2)43-28(41)17-27-20-39(15-16-40(27)19-23-11-13-38-14-12-23)18-22-3-5-24(6-4-22)25-7-9-26(10-8-25)29(42,30(32,33)34)31(35,36)37/h3-14,21,27,42H,15-20H2,1-2H3
InChIKeyVCJQPVMUGVHNNF-UHFFFAOYSA-N
XLogP6.09
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 134465397) is propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is CC(C)OC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.
What is the InChIKey of propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
The InChIKey is VCJQPVMUGVHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N3O3/c1-21(2)43-28(41)17-27-20-39(15-16-40(27)19-23-11-13-38-14-12-23)18-22-3-5-24(6-4-22)25-7-9-26(10-8-25)29(42,30(32,33)34)31(35,36)37/h3-14,21,27,42H,15-20H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?
propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 609.61 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 134465397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).